Molecule card · MolClass #28279

24789415

24789415: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24789415Antifungal Pump Inhibitors · compound_name
24789415Mitochondrial Fusion · compound_name
MolClass ID: 28279
InChIKey: BBLJOUQSLOHUGG-QBFSEMIESA-N
Canonical SMILES: CCC(=Cc2[n+](CCCS(=O)(=O)[O-])c1cc(C)ccc1s2)SC
Standard InChI: InChI=1S/C16H21NO3S3/c1-4-13(21-3)11-16-17(8-5-9-23(18,19)20)14-10-12(2)6-7-15(14)22-16/h6-7,10-11H,4-5,8-9H2,1-3H3/b13-11-
Stored Murcko scaffold: s1c[nH+]c2ccccc12

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24811334#28993
17503854#29149
17507722#36207
17407709#36237
24787064#37521
17409224#38915
24782031#40784
24807025#41654
24796885#43948
24808501#44665
14723545#48715
[O-]S(=O)(=O)CCC[n+]1c(sc2ccc(OC)cc21)C=C(OCC)SC#150901

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.653; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24789415
Mitochondrial Fusion
Dataset #19 · 24789415